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Walker.cpp
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Walker.cpp
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/*
* File: Walker.cpp
* Author: jorgehog
*
* Created on 30. mars 2012, 16:50
*/
#include "QMCheaders.h"
using namespace arma;
Walker::Walker(int n_p, int dim, bool do_init) {
this->dim = dim;
this->n_p = n_p;
this->n2 = n_p / 2;
if (do_init) {
r = zeros<mat > (n_p, dim);
r_rel = zeros<mat > (n_p, n_p);
qforce = zeros<mat > (n_p, dim);
inv = zeros<mat > (n2, n_p);
jast_grad = zeros<mat > (n_p, dim);
spatial_grad = zeros<mat > (n_p, dim);
value = 0;
lapl_sum = 0;
slater_ratio = 0;
is_murdered = false;
} else {
is_murdered = true;
}
}
double Walker::abs_relative(int i, int j) const {
int k;
double r_ij, tmp;
r_ij = 0;
for (k = 0; k < dim; k++) {
tmp = (r(i, k) - r(j, k));
r_ij += tmp*tmp;
}
r_ij = sqrt(r_ij);
return r_ij;
}
double Walker::get_r_i2(int i) const {
int j;
double r2;
r2 = 0;
for (j = 0; j < dim; j++) {
r2 += r(i, j) * r(i, j);
}
return r2;
}
void Walker::make_rel_matrix() {
int i, j;
for (i = 0; i < n_p - 1; i++) {
for (j = i + 1; j < n_p; j++) {
r_rel(i, j) = r_rel(j, i) = abs_relative(i, j);
}
}
}
bool Walker::is_singular() const {
int i, j;
double eps;
eps = 0.1;
for (i = 0; i < n_p; i++) {
for (j = i + 1; j < n_p; j++) {
if (r_rel(i, j) < eps) {
return true;
}
}
}
return false;
}
bool Walker::check_bad_qforce() const {
double qforce_test = 0;
for (int i = 0; i < n_p; i++) {
for (int j = 0; j < dim; j++) {
double tmp = qforce(i, j);
if (tmp * tmp > qforce_test) {
qforce_test = tmp*tmp;
}
}
}
//expression from regression table
if (qforce_test > (500 * n_p - 6000)*(n_p >= 12) + 1000) {
return true;
} else {
return false;
}
}